@MOLECULE 102504518 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 2.0461 1.1336 0.8344 O.3 1 noname -0.3658 2 O2 0.5849 3.5647 -1.5062 O.3 1 noname -0.3640 3 O3 4.6835 1.8335 -0.9955 O.3 1 noname -0.2031 4 O4 3.0298 4.6831 -1.8811 O.3 1 noname -0.3874 5 O5 0.3865 -0.6938 -3.6036 O.3 1 noname -0.3891 6 O6 0.8278 1.4803 -5.3314 O.3 1 noname -0.2074 7 O7 -1.7365 0.3394 -4.5531 O.3 1 noname -0.3859 8 O8 6.9186 1.9244 -0.7335 O.2 1 noname -0.2549 9 O9 2.2790 1.4314 -7.0531 O.2 1 noname -0.2553 10 C1 2.3134 1.2067 -1.7598 C.3 1 noname 0.0443 11 C2 1.6517 1.6688 -0.4369 C.3 1 noname 0.1291 12 C3 1.2330 1.5031 -2.9310 C.3 1 noname 0.0638 13 C4 1.5902 3.1943 -0.5446 C.3 1 noname 0.1187 14 C5 3.5134 2.2465 -1.7222 C.3 1 noname 0.1049 15 C6 0.6839 0.8906 0.4328 C.3 1 noname 0.0801 16 C7 3.0167 3.5485 -1.0176 C.3 1 noname 0.1106 17 C8 0.7094 3.0233 -2.8408 C.3 1 noname 0.0878 18 C9 0.0360 0.4779 -2.8820 C.3 1 noname 0.0952 19 C10 2.8668 -0.2727 -1.6932 C.3 1 noname -0.0532 20 C11 1.8138 1.2040 -4.3476 C.3 1 noname 0.0681 21 C12 -1.3904 0.9542 -3.3207 C.3 1 noname 0.1016 22 C13 -0.6682 3.2897 -3.2286 C.2 1 noname -0.0501 23 C14 -1.6350 2.3827 -3.4070 C.2 1 noname -0.0472 24 C15 5.9015 2.2834 -1.3652 C.2 1 noname 0.1402 25 C16 -2.9602 2.8375 -3.6937 C.3 1 noname -0.0412 26 C17 1.1077 1.2934 -6.6388 C.2 1 noname 0.1385 27 C18 6.0306 3.1892 -2.5029 C.3 1 noname 0.0220 28 C19 0.0425 0.9302 -7.5688 C.3 1 noname 0.0220 29 H1 1.3474 3.6692 0.4035 H 1 noname 0.0663 30 H2 3.8629 2.4708 -2.7350 H 1 noname 0.0645 31 H3 0.5929 -0.1274 0.0540 H 1 noname 0.0598 32 H4 -0.0903 1.4520 0.9559 H 1 noname 0.0598 33 H5 3.6183 3.8084 -0.1441 H 1 noname 0.0656 34 H6 1.3540 3.6746 -3.4435 H 1 noname 0.0656 35 H7 -0.0645 0.2792 -1.8150 H 1 noname 0.0639 36 H8 3.3176 -0.5354 -2.6503 H 1 noname 0.0238 37 H9 2.0471 -0.9579 -1.4774 H 1 noname 0.0238 38 H10 3.6174 -0.3448 -0.9062 H 1 noname 0.0238 39 H11 2.1028 0.1547 -4.4077 H 1 noname 0.0581 40 H12 2.6873 1.8321 -4.5223 H 1 noname 0.0581 41 H13 -2.1159 0.5294 -2.6270 H 1 noname 0.0676 42 H14 -0.9142 4.2374 -3.3750 H 1 noname 0.0603 43 H15 2.6644 5.4589 -1.4068 H 1 noname 0.2106 44 H16 -0.3575 -1.3310 -3.5731 H 1 noname 0.2106 45 H17 -3.6403 2.4876 -2.9171 H 1 noname 0.0277 46 H18 -3.2783 2.4444 -4.6593 H 1 noname 0.0277 47 H19 -2.9720 3.9270 -3.7232 H 1 noname 0.0277 48 H20 -1.7366 -0.6345 -4.4436 H 1 noname 0.2110 49 H21 6.6641 2.7308 -3.2623 H 1 noname 0.0336 50 H22 5.0447 3.3874 -2.9234 H 1 noname 0.0336 51 H23 6.4796 4.1259 -2.1724 H 1 noname 0.0336 52 H24 -0.4051 -0.0137 -7.2578 H 1 noname 0.0336 53 H25 -0.7191 1.7101 -7.5714 H 1 noname 0.0336 54 H26 0.4564 0.8232 -8.5715 H 1 noname 0.0336 @BOND 1 11 1 1 2 1 15 1 3 2 13 1 4 2 17 1 5 14 3 1 6 3 24 1 7 16 4 1 8 4 43 1 9 18 5 1 10 5 44 1 11 6 20 1 12 6 26 1 13 21 7 1 14 7 48 1 15 8 24 2 16 9 26 2 17 10 11 1 18 10 12 1 19 10 14 1 20 10 19 1 21 11 13 1 22 11 15 1 23 12 17 1 24 12 18 1 25 12 20 1 26 13 16 1 27 13 29 1 28 14 16 1 29 14 30 1 30 15 31 1 31 15 32 1 32 16 33 1 33 17 22 1 34 17 34 1 35 18 21 1 36 18 35 1 37 19 36 1 38 19 37 1 39 19 38 1 40 20 39 1 41 20 40 1 42 21 23 1 43 21 41 1 44 22 23 2 45 22 42 1 46 23 25 1 47 24 27 1 48 25 45 1 49 25 46 1 50 25 47 1 51 26 28 1 52 27 49 1 53 27 50 1 54 27 51 1 55 28 52 1 56 28 53 1 57 28 54 1 @SUBSTRUCTURE 1 noname 1